MMsINC Database Search


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MMsINC code: MMs02662244

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O1CCCC1CN(C(=O)c1ccc(cc1)-c1ccccc1)CC1CC1

InChI:

InChI=1/C22H25NO2/c24-22(23(15-17-8-9-17)16-21-7-4-14-25-21)20-12-10-19(11-13-20)18-5-2-1-3-6-18/h1-3,5-6,10-13,17,21H,4,7-9,14-16H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.142 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.17513	SlogP: 4.3848	Reactive groups: 0

Topological Properties
Globularity: 0.0608102	Sterimol/B1: 3.54778	Sterimol/B2: 3.76712	Sterimol/B3: 4.81406
Sterimol/B4: 6.27964	Sterimol/L: 18.0873

Surface and Volume Properties
Accessible surface: 620.679	Positive charged surface: 393.431	Negative charged surface: 215.745	Volume: 349.5
Hydrophobic surface: 554.854	Hydrophilic surface: 65.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.